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PUBCHEM-ZINC03735110

 MMsINC code: MMs03063347
Type: Neutral
Formula: C14H17NS
SMILES:   s1c2c(cc1C1NCCCCC1)cccc2
InChI:   InChI=1/C14H17NS/c1-2-7-12(15-9-5-1)14-10-11-6-3-4-8-13(11)16-14/h3-4,6,8,10,12,15H,1-2,5,7,9H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.363 g/mol  logS: -3.73465  SlogP: 4.2015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840027  Sterimol/B1: 3.16208  Sterimol/B2: 3.62052  Sterimol/B3: 3.7764
  Sterimol/B4: 4.54657  Sterimol/L: 14.0599 
 
 Surface and Volume Properties
  Accessible surface: 453.645  Positive charged surface: 283.636  Negative charged surface: 164.474  Volume: 233.875
  Hydrophobic surface: 440.701  Hydrophilic surface: 12.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03063348
PUBCHEM-ZINC03735110